A number of the QA tests fail


  • Guest -
12:20:45 PM PDT - Wed, Nov 3rd 2010
Hi,

I compiled nwchem on a Linux workstation which has 2 Intel(R) Xeon(R) CPU X5650 @ 2.67GH processors. I compiled the code for architecture LINUX. For example, the ptatom test fails and when I look at it the first significant difference occurs early on:

ok.out:

  Symmetry analysis of molecular orbitals - initial alpha

  -------------------------------------------------------




!! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated



 Symmetry fudging



!! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated



 Numbering of irreducible representations:



    1 a1g         2 a1u         3 a2g         4 a2u         5 eg

    6 eu          7 t1g         8 t1u         9 t2g        10 t2u



 Orbital symmetries:



    1 a1g         2 t1u         3 t1u         4 t1u         5 t2g

    6 t2g         7 t2g         8 eg          9 eg         10 a1g

   11 t1u        12 t1u        13 t1u        14 a1g        15 t2g

   16 t2g        17 t2g        18 eg         19 eg         20 a1g

while out gives:

!! scf_movecs_sym_adapt:   15 vectors were symmetry contaminated



 Symmetry fudging



!! scf_movecs_sym_adapt:    3 vectors were symmetry contaminated



 Numbering of irreducible representations:



    1 a1g         2 a1u         3 a2g         4 a2u         5 eg

    6 eu          7 t1g         8 t1u         9 t2g        10 t2u



 Orbital symmetries:



    1 a1g         2 t1u         3 t1u         4 t1u         5 eg

    6 eg          7 t2g         8 t2g         9 t2g        10 a1g

   11 t1u        12 t1u        13 t1u        14 a1g        15 eg

   16 eg         17 t2g        18 t2g        19 t2g        20 a1g


and after that the differences continue in the energy etc. Comments? More information needed?

Thanks

Frans Trouw

Forum Vet
3:09:55 PM PDT - Thu, Nov 4th 2010
We'll need to see the whole output file and need some more information about the way you compiled the code. Is this a 32-bit or 64-bit platform?


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